2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine

C51H33N3O — CID 171587095

About 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine

2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 171587095) has the molecular formula C51H33N3O and a molecular weight of 703.85 g/mol. Its IUPAC name is 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 171587095
• Molecular Formula: C51H33N3O
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.26
• IUPAC Name: 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C1=Cc2c(oc3cccc(-c4ccc5cc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7ccc8ccc9ccccc9c8c7)n6)ccc5c4)c23)CC1
• InChI: InChI=1S/C51H33N3O/c1-2-10-32(11-3-1)35-13-8-14-39(29-35)49-52-50(54-51(53-49)41-26-22-34-21-20-33-12-4-5-15-42(33)45(34)31-41)40-27-24-36-28-38(25-23-37(36)30-40)43-17-9-19-47-48(43)44-16-6-7-18-46(44)55-47/h1-6,8-17,19-31H,7,18H2
• InChIKey: BMYXRLGKPYKZRO-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine (CID 171587095) is 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine is C1=Cc2c(oc3cccc(-c4ccc5cc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7ccc8ccc9ccccc9c8c7)n6)ccc5c4)c23)CC1.

What is the InChIKey of 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is BMYXRLGKPYKZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O/c1-2-10-32(11-3-1)35-13-8-14-39(29-35)49-52-50(54-51(53-49)41-26-22-34-21-20-33-12-4-5-15-42(33)45(34)31-41)40-27-24-36-28-38(25-23-37(36)30-40)43-17-9-19-47-48(43)44-16-6-7-18-46(44)55-47/h1-6,8-17,19-31H,7,18H2.

What are the key properties of 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine?

2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 703.85 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171587095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).